LORBMOM and band structure calculations

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magal · #1 Post by **magal** » Tue Jan 27, 2009 1:43 pm

Hi

I performed calculation of the PbTe taking into account spin orbit coupling.
I've read on a forum that parameter LORBMOM = TRUE affect whether the orbital moments are *printed out* in OUTCAR.
But during bands structure calculations I noticed that this parameter affects on band gap and conduction bands.
Can somebody tell me how it is possible?

Thanks
Marta

#2 Post by **admin** » Thu Jan 29, 2009 1:25 pm

sorry, I could not reproduce this behaviour, the results are absolutely identical whether LORBMOM is set or not (diff EIGENVAL gives blank output). The differences you find must be due to some other reasons.

magal · #3 Post by **magal** » Fri Jan 30, 2009 9:57 am

Thank you